2,1,3-benzoxadiazol-5-yl methanesulfonate

C7H6N2O4S — CID 2821742

IUPAC2,1,3-benzoxadiazol-5-yl methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2nonc2c1
InChIInChI=1S/C7H6N2O4S/c1-14(10,11)12-5-2-3-6-7(4-5)9-13-8-6/h2-4H,1H3
InChIKeyYKWUYYVVEJENHR-UHFFFAOYSA-N
MW214.20 g/mol
LogP0.56
Rot. Bonds2

About 2,1,3-benzoxadiazol-5-yl methanesulfonate

2,1,3-benzoxadiazol-5-yl methanesulfonate (PubChem CID 2821742) has the molecular formula C7H6N2O4S and a molecular weight of 214.20 g/mol. Its IUPAC name is 2,1,3-benzoxadiazol-5-yl methanesulfonate.

Molecular Properties

Compound Name2,1,3-benzoxadiazol-5-yl methanesulfonate
PubChem CID2821742
Molecular FormulaC7H6N2O4S
Molecular Weight214.20 g/mol
Exact Mass214.00
IUPAC Name2,1,3-benzoxadiazol-5-yl methanesulfonate
SMILESCS(=O)(=O)Oc1ccc2nonc2c1
InChIInChI=1S/C7H6N2O4S/c1-14(10,11)12-5-2-3-6-7(4-5)9-13-8-6/h2-4H,1H3
InChIKeyYKWUYYVVEJENHR-UHFFFAOYSA-N
XLogP0.56
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.20
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzoxadiazol-5-yl methanesulfonate?
The IUPAC name of 2,1,3-benzoxadiazol-5-yl methanesulfonate (CID 2821742) is 2,1,3-benzoxadiazol-5-yl methanesulfonate.
What is the SMILES notation for 2,1,3-benzoxadiazol-5-yl methanesulfonate?
The canonical SMILES for 2,1,3-benzoxadiazol-5-yl methanesulfonate is CS(=O)(=O)Oc1ccc2nonc2c1.
What is the InChIKey of 2,1,3-benzoxadiazol-5-yl methanesulfonate?
The InChIKey is YKWUYYVVEJENHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O4S/c1-14(10,11)12-5-2-3-6-7(4-5)9-13-8-6/h2-4H,1H3.
What are the key properties of 2,1,3-benzoxadiazol-5-yl methanesulfonate?
2,1,3-benzoxadiazol-5-yl methanesulfonate has a molecular weight of 214.20 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzoxadiazol-5-yl methanesulfonate is sourced from PubChem (CID 2821742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).